==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 20-APR-10 3MMX . COMPND 2 MOLECULE: NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR N.HUANG,H.ZHANG . 1435 20 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 68211.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1004 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 231 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 1.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 112 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 170 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 425 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 1.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 10 1 0 7 0 12 4 8 8 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 9 7 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A M 0 0 161 0, 0.0 2,-0.4 0, 0.0 91,-0.2 0.000 360.0 360.0 360.0 116.4 -56.2 23.5 -3.9 2 2 A R E -a 92 0A 88 89,-2.3 91,-3.5 29,-0.0 2,-0.7 -0.793 360.0-131.4 -99.3 140.2 -58.2 20.3 -3.3 3 3 A K E +a 93 0A 84 -2,-0.4 29,-3.2 89,-0.2 30,-1.1 -0.798 31.4 174.6 -92.9 110.6 -58.4 18.6 0.2 4 4 A I E -ab 94 33A 0 89,-1.9 91,-3.2 -2,-0.7 2,-0.3 -0.960 20.6-143.1-120.7 130.8 -57.7 14.9 -0.0 5 5 A G E -ab 95 34A 0 28,-3.0 30,-3.4 -2,-0.4 2,-0.4 -0.621 11.2-154.6 -85.6 148.6 -57.4 12.5 2.9 6 6 A I E -ab 96 35A 0 89,-2.9 91,-2.6 -2,-0.3 2,-0.4 -0.995 11.1-177.8-123.8 130.1 -54.9 9.7 2.9 7 7 A I E - b 0 36A 9 28,-2.9 30,-2.9 -2,-0.4 2,-0.2 -0.961 10.3-164.1-129.9 114.9 -55.3 6.5 4.9 8 8 A G E + b 0 37A 34 -2,-0.4 2,-0.3 89,-0.4 3,-0.1 -0.487 25.3 121.9 -93.7 161.2 -52.6 3.9 4.8 9 9 A G E - b 0 38A 13 28,-1.4 30,-2.4 -2,-0.2 -2,-0.0 -0.892 67.2 -95.8 165.5 169.6 -52.7 0.2 5.8 10 10 A T - 0 0 55 -2,-0.3 -1,-0.1 28,-0.2 -2,-0.0 0.834 41.5-155.5 -74.0 -31.6 -52.2 -3.3 4.8 11 11 A F + 0 0 0 2,-0.3 42,-0.2 1,-0.1 41,-0.1 0.935 30.3 163.7 50.1 50.8 -56.0 -3.7 4.2 12 12 A D S S- 0 0 20 1,-0.9 141,-0.2 40,-0.1 -1,-0.1 -0.563 88.6 -3.4-131.3 65.4 -55.5 -7.3 4.7 13 13 A P S S- 0 0 0 0, 0.0 -1,-0.9 0, 0.0 -2,-0.3 0.536 94.5-135.9 -95.0 169.2 -58.4 -7.4 5.1 14 14 A P - 0 0 2 0, 0.0 2,-0.3 0, 0.0 134,-0.1 -0.471 35.9-179.0 -71.0 154.4 -60.0 -3.9 4.9 15 15 A H >> - 0 0 9 151,-0.1 4,-1.5 -2,-0.1 3,-1.1 -0.912 44.3 -84.8-152.7 175.9 -62.6 -3.4 7.7 16 16 A Y H 3> S+ 0 0 60 149,-2.2 4,-2.8 -2,-0.3 5,-0.2 0.745 117.8 67.2 -64.6 -21.9 -65.1 -1.1 9.3 17 17 A G H 3> S+ 0 0 5 148,-0.5 4,-2.0 2,-0.2 -1,-0.3 0.910 103.8 46.0 -57.4 -42.6 -62.4 0.6 11.3 18 18 A H H <> S+ 0 0 22 -3,-1.1 4,-2.7 2,-0.2 -2,-0.2 0.934 113.8 46.8 -64.6 -48.8 -61.0 2.0 8.1 19 19 A L H X S+ 0 0 4 -4,-1.5 4,-2.8 1,-0.2 5,-0.2 0.919 110.7 53.0 -63.2 -43.3 -64.4 3.1 6.8 20 20 A L H X S+ 0 0 4 -4,-2.8 4,-2.8 2,-0.2 -1,-0.2 0.948 112.5 43.1 -58.3 -52.5 -65.3 4.7 10.1 21 21 A I H X S+ 0 0 47 -4,-2.0 4,-2.6 1,-0.2 5,-0.3 0.941 113.9 51.4 -57.8 -50.5 -62.1 6.8 10.2 22 22 A A H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.899 113.2 45.5 -53.3 -46.5 -62.3 7.7 6.5 23 23 A N H X S+ 0 0 2 -4,-2.8 4,-2.2 -5,-0.2 5,-0.2 0.922 112.6 49.6 -67.2 -44.3 -65.9 8.9 7.0 24 24 A E H X S+ 0 0 3 -4,-2.8 4,-3.1 -5,-0.2 -2,-0.2 0.909 115.5 42.3 -60.2 -45.7 -65.3 10.8 10.2 25 25 A V H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 6,-0.3 0.908 110.4 57.4 -70.5 -41.5 -62.3 12.7 8.7 26 26 A Y H <>S+ 0 0 55 -4,-2.3 5,-1.9 -5,-0.3 4,-0.2 0.920 117.3 33.8 -51.2 -50.2 -64.0 13.3 5.4 27 27 A H H ><5S+ 0 0 94 -4,-2.2 3,-0.8 3,-0.2 -2,-0.2 0.923 116.3 54.1 -76.2 -46.0 -66.9 15.1 7.2 28 28 A A H 3<5S+ 0 0 55 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.889 122.1 28.5 -55.8 -44.6 -64.9 16.7 10.0 29 29 A L T 3<5S- 0 0 31 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.301 105.4-122.3-104.7 6.8 -62.4 18.4 7.7 30 30 A N T < 5 - 0 0 128 -3,-0.8 -3,-0.2 -4,-0.2 -27,-0.2 0.925 44.7-175.7 53.5 51.7 -64.7 18.8 4.8 31 31 A L < - 0 0 6 -5,-1.9 -27,-0.2 -6,-0.3 -1,-0.1 -0.343 33.2-138.1 -74.5 157.0 -62.5 16.8 2.4 32 32 A E S S- 0 0 91 -29,-3.2 2,-0.3 1,-0.3 -28,-0.2 0.857 82.2 -13.3 -74.6 -43.0 -63.1 16.3 -1.3 33 33 A E E -b 4 0A 35 -30,-1.1 -28,-3.0 2,-0.0 2,-0.4 -0.970 55.0-134.2-153.1 162.5 -62.0 12.6 -1.1 34 34 A V E -bc 5 63A 0 28,-2.6 30,-2.7 -2,-0.3 2,-0.5 -0.998 20.7-152.9-123.3 130.0 -60.2 10.1 1.0 35 35 A W E -bc 6 64A 19 -30,-3.4 -28,-2.9 -2,-0.4 2,-0.5 -0.909 6.6-144.5-105.4 127.6 -57.6 7.8 -0.6 36 36 A F E -bc 7 65A 1 28,-3.2 30,-3.3 -2,-0.5 -28,-0.2 -0.782 16.0-160.1 -86.9 128.4 -56.9 4.4 0.7 37 37 A L E -b 8 0A 1 -30,-2.9 -28,-1.4 -2,-0.5 30,-0.1 -0.829 5.9-147.8-121.2 90.8 -53.2 3.6 0.3 38 38 A P E -b 9 0A 1 0, 0.0 -28,-0.2 0, 0.0 31,-0.2 -0.367 15.1-132.6 -59.8 133.1 -52.3 -0.1 0.5 39 39 A N 0 0 51 -30,-2.4 31,-0.1 1,-0.2 30,-0.0 -0.330 360.0 360.0 -69.4 159.5 -48.9 -1.0 2.0 40 40 A Q 0 0 83 -2,-0.1 -1,-0.2 36,-0.1 30,-0.1 0.719 360.0 360.0 -89.9 360.0 -46.3 -3.4 0.5 41 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 42 49 A N 0 0 224 0, 0.0 138,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 126.2 -48.6 -17.1 4.0 43 50 A I - 0 0 161 1,-0.1 2,-0.1 0, 0.0 0, 0.0 -0.362 360.0-118.2 -82.2 135.8 -49.2 -13.6 2.4 44 51 A T - 0 0 16 -2,-0.1 -1,-0.1 1,-0.1 135,-0.0 -0.360 37.8-107.4 -62.8 139.7 -52.3 -12.4 0.6 45 52 A S > - 0 0 59 1,-0.1 4,-2.0 -2,-0.1 5,-0.1 -0.286 19.6-121.6 -64.0 153.8 -51.9 -11.4 -3.0 46 53 A V H > S+ 0 0 58 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.921 114.3 53.9 -59.2 -44.0 -51.9 -7.8 -4.0 47 54 A E H > S+ 0 0 108 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.922 106.9 50.8 -64.0 -40.2 -54.8 -8.4 -6.3 48 55 A S H > S+ 0 0 16 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.921 113.0 46.6 -59.5 -43.4 -56.9 -10.1 -3.5 49 56 A R H X S+ 0 0 17 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.909 112.8 48.4 -65.2 -42.9 -56.2 -7.1 -1.3 50 57 A L H X S+ 0 0 31 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.850 111.3 50.9 -65.3 -36.2 -57.1 -4.6 -4.0 51 58 A Q H X S+ 0 0 85 -4,-2.5 4,-2.2 -5,-0.2 -1,-0.2 0.884 111.5 46.3 -70.4 -40.3 -60.3 -6.5 -4.8 52 59 A M H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.901 111.1 53.6 -64.2 -42.8 -61.4 -6.5 -1.1 53 60 A L H X S+ 0 0 1 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.892 108.2 50.4 -61.4 -40.3 -60.5 -2.9 -0.9 54 61 A E H X S+ 0 0 98 -4,-2.0 4,-1.7 2,-0.2 3,-0.3 0.934 111.1 47.4 -59.3 -52.4 -62.7 -2.2 -3.9 55 62 A L H < S+ 0 0 46 -4,-2.2 4,-0.3 1,-0.2 -2,-0.2 0.875 111.3 53.1 -56.9 -39.8 -65.7 -4.2 -2.3 56 63 A A H < S+ 0 0 7 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.850 122.4 27.9 -66.5 -33.0 -65.1 -2.2 0.9 57 64 A T H >< S+ 0 0 6 -4,-1.6 3,-1.9 -3,-0.3 6,-0.3 0.461 84.8 106.0-112.0 -1.2 -65.3 1.1 -0.8 58 65 A E T 3< S+ 0 0 89 -4,-1.7 -1,-0.1 1,-0.3 -3,-0.1 0.742 76.0 61.3 -55.9 -23.2 -67.5 0.6 -3.9 59 66 A A T 3 S+ 0 0 80 -4,-0.3 2,-0.5 -3,-0.2 -1,-0.3 0.496 95.3 61.2 -88.9 -3.0 -70.4 2.4 -2.4 60 67 A E X - 0 0 17 -3,-1.9 3,-2.4 1,-0.1 -1,-0.1 -0.909 60.8-158.2-132.1 112.6 -68.9 5.9 -1.9 61 68 A E T 3 S+ 0 0 191 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.0 0.728 93.4 59.6 -55.6 -25.3 -67.7 7.9 -4.8 62 69 A H T 3 S+ 0 0 39 -29,-0.1 -28,-2.6 2,-0.0 2,-0.5 0.298 89.0 80.8 -94.0 7.4 -65.4 10.0 -2.5 63 70 A F E < +c 34 0A 9 -3,-2.4 2,-0.3 -6,-0.3 -28,-0.2 -0.960 63.3 172.9-103.2 130.2 -63.4 7.0 -1.3 64 71 A S E -c 35 0A 38 -30,-2.7 -28,-3.2 -2,-0.5 2,-0.5 -0.945 31.7-118.1-136.3 162.3 -60.7 5.9 -3.8 65 72 A I E -c 36 0A 45 -2,-0.3 2,-0.5 -30,-0.2 -28,-0.2 -0.854 22.0-159.5-100.4 128.7 -57.8 3.5 -4.0 66 73 A C - 0 0 12 -30,-3.3 3,-0.3 -2,-0.5 4,-0.1 -0.930 7.7-171.7-110.9 122.0 -54.3 4.9 -4.4 67 74 A L >> + 0 0 79 -2,-0.5 4,-1.5 1,-0.2 3,-1.3 0.370 49.7 114.4 -93.2 5.2 -51.7 2.5 -5.8 68 75 A E G >4 S+ 0 0 13 1,-0.3 3,-0.7 2,-0.2 4,-0.2 0.860 79.4 44.1 -46.4 -52.6 -48.6 4.7 -5.3 69 76 A E G >4 S+ 0 0 12 -3,-0.3 3,-0.6 1,-0.2 -1,-0.3 0.756 112.5 54.3 -67.3 -22.5 -46.9 2.5 -2.7 70 77 A L G <4 S+ 0 0 27 -3,-1.3 -1,-0.2 1,-0.2 -2,-0.2 0.709 95.5 66.9 -84.2 -21.8 -47.7 -0.7 -4.7 71 78 A S G << S+ 0 0 40 -4,-1.5 2,-0.5 -3,-0.7 -1,-0.2 0.466 94.2 66.1 -81.9 -1.8 -46.1 0.7 -7.8 72 79 A R S < S- 0 0 35 -3,-0.6 -1,-0.1 -4,-0.2 -32,-0.0 -0.952 87.8-132.2-117.4 110.3 -42.7 0.5 -6.1 73 80 A K S S+ 0 0 195 -2,-0.5 -2,-0.1 -33,-0.1 954,-0.1 -0.315 78.7 28.3 -51.6 138.8 -41.5 -3.0 -5.3 74 81 A G S S- 0 0 36 -4,-0.1 -2,-0.2 2,-0.1 -34,-0.0 -0.112 109.2 -48.5 85.5 166.9 -40.3 -3.1 -1.7 75 82 A P - 0 0 127 0, 0.0 2,-0.4 0, 0.0 -36,-0.0 -0.285 51.2-143.9 -75.0 159.8 -41.4 -0.9 1.1 76 83 A S - 0 0 17 4,-0.0 -36,-0.1 -2,-0.0 -7,-0.1 -0.983 11.8-127.0-131.1 122.7 -41.7 2.9 0.9 77 84 A Y > - 0 0 63 -2,-0.4 4,-2.0 1,-0.1 5,-0.2 -0.348 30.6-117.5 -58.3 147.0 -41.0 5.5 3.5 78 85 A T H > S+ 0 0 19 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.908 115.2 57.1 -57.6 -39.9 -44.0 7.8 3.9 79 86 A Y H > S+ 0 0 10 31,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.926 105.8 49.0 -55.6 -48.2 -41.8 10.7 2.8 80 87 A D H > S+ 0 0 12 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.932 113.7 47.3 -57.1 -46.5 -41.0 9.0 -0.5 81 88 A T H X S+ 0 0 4 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.924 114.1 44.9 -62.7 -49.0 -44.6 8.2 -1.1 82 89 A M H X S+ 0 0 0 -4,-3.0 4,-2.6 2,-0.2 -1,-0.2 0.845 109.3 56.8 -68.5 -32.1 -45.9 11.7 -0.3 83 90 A L H X S+ 0 0 11 -4,-2.6 4,-1.9 -5,-0.3 -1,-0.2 0.950 110.0 45.9 -59.6 -49.6 -43.1 13.3 -2.3 84 91 A Q H X S+ 0 0 4 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.918 113.4 48.7 -57.9 -45.6 -44.3 11.3 -5.4 85 92 A L H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.879 109.7 50.9 -67.5 -37.2 -47.9 12.2 -4.7 86 93 A T H < S+ 0 0 32 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.860 109.7 52.1 -69.9 -31.9 -47.3 15.9 -4.3 87 94 A K H < S+ 0 0 81 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.950 115.6 40.2 -62.3 -49.2 -45.3 15.8 -7.6 88 95 A K H < S+ 0 0 79 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.780 125.9 34.6 -72.3 -32.1 -48.3 14.2 -9.4 89 96 A Y >< + 0 0 90 -4,-2.4 3,-1.8 -5,-0.2 -1,-0.3 -0.611 67.9 167.3-126.3 73.7 -51.0 16.2 -7.8 90 97 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.705 76.0 52.1 -62.8 -25.7 -49.5 19.7 -7.2 91 98 A D T 3 S+ 0 0 113 -90,-0.1 -89,-2.3 2,-0.1 2,-0.4 0.343 89.0 101.9 -96.3 9.2 -52.8 21.3 -6.4 92 99 A V E < -a 2 0A 10 -3,-1.8 2,-0.8 -91,-0.2 -89,-0.2 -0.764 60.2-150.6 -95.9 132.3 -53.8 18.8 -3.7 93 100 A Q E -a 3 0A 67 -91,-3.5 -89,-1.9 -2,-0.4 2,-0.3 -0.896 25.8-146.3 -93.9 106.8 -53.5 19.5 -0.0 94 101 A F E -ad 4 119A 2 -2,-0.8 26,-3.0 24,-0.5 2,-0.7 -0.586 10.9-159.4 -80.7 131.6 -52.9 16.0 1.4 95 102 A H E -ad 5 120A 9 -91,-3.2 -89,-2.9 -2,-0.3 2,-0.7 -0.890 10.8-156.2-109.6 100.1 -54.3 15.2 4.9 96 103 A F E -ad 6 121A 14 24,-1.6 26,-2.8 -2,-0.7 2,-0.5 -0.678 11.3-147.1 -83.1 115.1 -52.3 12.2 6.2 97 104 A I E + d 0 122A 13 -91,-2.6 -89,-0.4 -2,-0.7 2,-0.3 -0.682 24.2 167.4 -91.5 126.3 -54.4 10.4 8.7 98 105 A I E - 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